5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C14H15BrN2O5 — CID 1224382

IUPAC5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(CC2C(=O)N(C)C(=O)N(C)C2=O)cc(Br)c1O
InChIInChI=1S/C14H15BrN2O5/c1-16-12(19)8(13(20)17(2)14(16)21)4-7-5-9(15)11(18)10(6-7)22-3/h5-6,8,18H,4H2,1-3H3
InChIKeyZHESTPXJUQJKBT-UHFFFAOYSA-N
MW371.19 g/mol
LogP1.37
Rot. Bonds3

About 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 1224382) has the molecular formula C14H15BrN2O5 and a molecular weight of 371.19 g/mol. Its IUPAC name is 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID1224382
Molecular FormulaC14H15BrN2O5
Molecular Weight371.19 g/mol
Exact Mass370.02
IUPAC Name5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(CC2C(=O)N(C)C(=O)N(C)C2=O)cc(Br)c1O
InChIInChI=1S/C14H15BrN2O5/c1-16-12(19)8(13(20)17(2)14(16)21)4-7-5-9(15)11(18)10(6-7)22-3/h5-6,8,18H,4H2,1-3H3
InChIKeyZHESTPXJUQJKBT-UHFFFAOYSA-N
XLogP1.37
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.19
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetate
CID 7016572
2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetic acid
CID 519805
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 65056254
2-bromo-6-methoxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenol
CID 82983263
3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]propanoic acid
CID 43139962
5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 142730456
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 82956689
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 65053978
2-bromo-6-methoxy-4-[[(4-propylcyclohexyl)amino]methyl]phenol
CID 63455694
(3R,4R)-3,4-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-2-one
CID 11633104
(3S)-1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 783278
2-bromo-6-methoxy-4-[(oxan-4-ylmethylamino)methyl]phenol
CID 63726270

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 1224382) is 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is COc1cc(CC2C(=O)N(C)C(=O)N(C)C2=O)cc(Br)c1O.
What is the InChIKey of 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is ZHESTPXJUQJKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O5/c1-16-12(19)8(13(20)17(2)14(16)21)4-7-5-9(15)11(18)10(6-7)22-3/h5-6,8,18H,4H2,1-3H3.
What are the key properties of 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 371.19 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1224382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).